Calculating the Electron Energy Structure of Cu2Fe0.5Zn0.5SnS4 in Ordered Structures with Different Distributions of Cu, Fe, Zn Atoms

详细

The electron energy structure of Cu₂Fe_0.5Zn_0.5SnS₄ is calculated using four models with ordered cation distributions in crystallographic structures with I‑42m, I‑4, P‑42c, P2 space groups. The calculations are made using different exchange correlation potentials: GGA, GGA+U, and a modified Becke–Johnson potential (mbJ) that considers the antiferromagnetic ordering of Fe atoms. The partial states responsible for the valence band and the bottom of the compound’s conduction band are identified. It is established that the structure of stannite with space group I‑42m is the one most energetically advantageous.